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Showing structure for FDB004818 (3-Methylpentyl angelate)
6437020 -OEChem-10012102343D 33 32 0 1 0 0 0 0 0999 V2000 -0.5829 -0.3285 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -0.4798 1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.4289 -0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7456 -0.3338 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 0.7157 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -1.7780 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -0.4037 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 2.0976 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 -0.3780 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -0.2948 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -1.5684 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 0.9444 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 2.2362 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -0.3836 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -1.1442 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.5844 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 0.5697 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 0.6832 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -1.8994 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -1.8676 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.6070 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 -1.3470 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 0.4333 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 2.8529 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 2.3615 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 2.1530 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 -1.3796 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -2.0935 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.2256 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 1.0436 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.8684 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 2.1246 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 2.7655 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6437020 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 244 348 745 136 311 673 68 725 399 549 359 635 132 531 562 92 546 147 773 85 648 352 142 706 688 313 632 2 202 431 3 216 436 36 703 211 455 21 80 291 361 783 332 39 53 665 174 4 385 320 533 289 722 714 34 6 597 23 76 815 245 139 770 48 343 264 220 27 231 365 328 628 305 91 700 213 255 594 295 428 377 649 743 681 99 595 260 111 277 192 96 767 87 217 193 690 752 271 388 645 491 559 226 762 12 77 272 356 175 187 47 544 158 32 110 331 22 55 407 308 275 100 293 791 14 372 810 61 739 748 395 437 779 429 270 716 7 13 177 253 180 162 757 382 246 166 276 547 627 457 88 45 434 689 5 102 374 33 8 239 79 481 730 449 119 86 510 38 19 9 141 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 10 -0.12 11 0.14 12 -0.29 13 0.14 2 -0.57 30 0.15 7 0.28 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 6 hydrophobe 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062389C00000001 > <PUBCHEM_MMFF94_ENERGY> 18.8535 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410011026787742220 11543360 7 18342171210756387959 12162725 195 18408604768595640428 12916754 54 18202570578732558087 12932764 1 18340222829076088294 14144814 61 16442783513968134486 14289901 80 18411416249887269066 14325111 11 18411981360156538230 14415576 193 18342177752386985108 15239191 94 9511461117373311636 17834072 32 18123468272494967485 18186145 218 18131081411079428902 20279233 1 17895196640453580978 20645477 56 18339931398766079781 20645477 70 18340769256601902806 21524375 3 17828208692773600477 22096605 113 18340485689864926688 22959321 105 18060134370914111607 2306618 200 17989211400114701913 23402539 116 18335133211785177583 23557571 272 18130517400126745389 23559900 14 18271801268736542010 3248919 1 17386013896262019166 4028521 119 18188201001688458749 58051976 100 18339361864242990359 93112 12 18412825750684655902 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 8.42 2 0.97 1.97 0.88 0.24 0.86 -0.72 0.18 -0.11 -0.23 -0.16 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 477.277 > <PUBCHEM_SHAPE_VOLUME> 161 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004818 (3-Methylpentyl angelate)
